BMRBj - BMREntryMaster

Found 1 Document (0.715 seconds)

BMRB: 16764

2KUG

HALOTHANE BINDS TO DRUGGABLE SITES IN CALCIUM-CALMODULIN: Solution Structure of halothane-CaM N-terminal domain

Authors

Juranic, N., Macura, S., Simeonov, M.V., Jones, K.A., Penheiter, A.R., Hock, T.J., Streiff, J.H.

Assembly

CALMODULIN

Entity

1. CALMODULIN (polymer, Thiol state: not present), 150 monomers, 17623.10 Da Detail

ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAKXX

2. CA (non-polymer), 40.078 × 2 Da
3. HAL (non-polymer), 476.459 × 2 Da

Total weight

18656.174 Da

Max. entity weight

17623.1 Da

Source organism

Homo sapiens

Exptl. method

solution NMR

Refine. method

simulated annealing, CHARMm22 energy minimization

Data set

assigned_chemical_shifts

Chem. Shift Complete

Sequence coverage: 98.7 %, Completeness: 96.5 %, Completeness (bb): 96.4 % Detail

Polymer type: polypeptide(L)

	Total	¹H	¹³C	¹⁵N
All	96.5 % (1612 of 1670)	96.8 % (839 of 867)	95.3 % (615 of 645)	100.0 % (158 of 158)
Backbone	96.4 % (852 of 884)	98.0 % (299 of 305)	94.0 % (407 of 433)	100.0 % (146 of 146)
Sidechain	97.3 % (898 of 923)	96.3 % (541 of 562)	98.9 % (345 of 349)	100.0 % (12 of 12)
Aromatic	93.0 % (93 of 100)	88.0 % (44 of 50)	98.0 % (49 of 50)
Methyl	96.5 % (137 of 142)	95.8 % (68 of 71)	97.2 % (69 of 71)

1. CALMODULIN

ADQLTEEQIA EFKEAFSLFD KDGDGTITTK ELGTVMRSLG QNPTEAELQD MINEVDADGN GTIDFPEFLT MMARKMKDTD SEEEIREAFR VFDKDGNGYI SAAELRHVMT NLGEKLTDEE VDEMIREADI DGDGQVNYEE FVQMMTAKX

Show sample condition

Sample #1

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2, Details 2mM [13C,15N]CaM in 100 mM KCl, 50 mM MOPS (pH 7.2), 20 mM CaCl, 5 mM MgCl, 1 mM EDTA

#	Name	Isotope labeling	Concentration
1	CALMODULIN	[U-99% 13C; U-99% 15N]	2 mM
2	Halothane	natural abundance	20 mM
3	KCl	natural abundance	100 mM
4	MOPS	natural abundance	50 mM
5	CaCl2	natural abundance	20 mM
6	MgCl2	natural abundance	5 mM
7	EDTA	natural abundance	1 mM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

Sample #2

Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2, Details 2mM [15N]CaM in 100 mM KCl, 50 mM MOPS (pH 7.2), 20 mM CaCl, 5 mM MgCl, 1 mM EDTA

#	Name	Isotope labeling	Concentration
10	CALMODULIN	[U-99% 15N]	2 mM
11	Halothane	natural abundance	20 mM
12	KCl	natural abundance	100 mM
13	MOPS	natural abundance	50 mM
14	CaCl2	natural abundance	20 mM
15	MgCl2	natural abundance	5 mM
16	EDTA	natural abundance	1 mM
17	H2O	natural abundance	95 %
18	D2O	natural abundance	5 %

Protein Blocks Logo

Calculated from 5 models in PDB: 2KUG, Strand ID: A Detail

Release date

2012-08-02

Citation

Halothane Binds to Druggable Sites in [Ca2+]4-CaM, but Does Not Inhibit [Ca2+]4-CaM Activation of Kinase
Juranic, N., Macura, S., Simeonov, M.V., Jones, K.A., Penheiter, A.R., Hock, T.J., Streiff, J.H.
Not known

Related entities 1. CALMODULIN, : 115 : 184 entities Detail

Interaction partners 1. CALMODULIN, : 1 interactors Detail

More details for 1 interactors identified by 1 citations

Experiments performed 11 experiments Detail

1 3D HNCO

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2, Details 2mM [13C,15N]CaM in 100 mM KCl, 50 mM MOPS (pH 7.2), 20 mM CaCl, 5 mM MgCl, 1 mM EDTA

#	Name	Isotope labeling	Concentration
1	CALMODULIN	[U-99% 13C; U-99% 15N]	2 mM
2	Halothane	natural abundance	20 mM
3	KCl	natural abundance	100 mM
4	MOPS	natural abundance	50 mM
5	CaCl2	natural abundance	20 mM
6	MgCl2	natural abundance	5 mM
7	EDTA	natural abundance	1 mM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

2 3D HNCA

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CALMODULIN	[U-99% 13C; U-99% 15N]	2 mM
2	Halothane	natural abundance	20 mM
3	KCl	natural abundance	100 mM
4	MOPS	natural abundance	50 mM
5	CaCl2	natural abundance	20 mM
6	MgCl2	natural abundance	5 mM
7	EDTA	natural abundance	1 mM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

3 3D HNCACB

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CALMODULIN	[U-99% 13C; U-99% 15N]	2 mM
2	Halothane	natural abundance	20 mM
3	KCl	natural abundance	100 mM
4	MOPS	natural abundance	50 mM
5	CaCl2	natural abundance	20 mM
6	MgCl2	natural abundance	5 mM
7	EDTA	natural abundance	1 mM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

4 3D HBHA(CO)NH

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CALMODULIN	[U-99% 13C; U-99% 15N]	2 mM
2	Halothane	natural abundance	20 mM
3	KCl	natural abundance	100 mM
4	MOPS	natural abundance	50 mM
5	CaCl2	natural abundance	20 mM
6	MgCl2	natural abundance	5 mM
7	EDTA	natural abundance	1 mM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

5 3D H(CCO)NH

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CALMODULIN	[U-99% 13C; U-99% 15N]	2 mM
2	Halothane	natural abundance	20 mM
3	KCl	natural abundance	100 mM
4	MOPS	natural abundance	50 mM
5	CaCl2	natural abundance	20 mM
6	MgCl2	natural abundance	5 mM
7	EDTA	natural abundance	1 mM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

6 3D HCCH-TOCSY

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CALMODULIN	[U-99% 13C; U-99% 15N]	2 mM
2	Halothane	natural abundance	20 mM
3	KCl	natural abundance	100 mM
4	MOPS	natural abundance	50 mM
5	CaCl2	natural abundance	20 mM
6	MgCl2	natural abundance	5 mM
7	EDTA	natural abundance	1 mM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

7 3D 1H-15N NOESY

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CALMODULIN	[U-99% 13C; U-99% 15N]	2 mM
2	Halothane	natural abundance	20 mM
3	KCl	natural abundance	100 mM
4	MOPS	natural abundance	50 mM
5	CaCl2	natural abundance	20 mM
6	MgCl2	natural abundance	5 mM
7	EDTA	natural abundance	1 mM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

8 3D 1H-13C NOESY

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CALMODULIN	[U-99% 13C; U-99% 15N]	2 mM
2	Halothane	natural abundance	20 mM
3	KCl	natural abundance	100 mM
4	MOPS	natural abundance	50 mM
5	CaCl2	natural abundance	20 mM
6	MgCl2	natural abundance	5 mM
7	EDTA	natural abundance	1 mM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

9 3D HNHA

Instrument

Bruker Avance - 700 MHz

Sample

State isotropic, Solvent system 95% H2O/5% D2O, Pressure 1 atm, Temperature 298 K, pH 7.2, Details 2mM [15N]CaM in 100 mM KCl, 50 mM MOPS (pH 7.2), 20 mM CaCl, 5 mM MgCl, 1 mM EDTA

#	Name	Isotope labeling	Concentration
10	CALMODULIN	[U-99% 15N]	2 mM
11	Halothane	natural abundance	20 mM
12	KCl	natural abundance	100 mM
13	MOPS	natural abundance	50 mM
14	CaCl2	natural abundance	20 mM
15	MgCl2	natural abundance	5 mM
16	EDTA	natural abundance	1 mM
17	H2O	natural abundance	95 %
18	D2O	natural abundance	5 %

10 3D HCCH-COSY

Instrument

Bruker Avance - 700 MHz

Sample

#	Name	Isotope labeling	Concentration
1	CALMODULIN	[U-99% 13C; U-99% 15N]	2 mM
2	Halothane	natural abundance	20 mM
3	KCl	natural abundance	100 mM
4	MOPS	natural abundance	50 mM
5	CaCl2	natural abundance	20 mM
6	MgCl2	natural abundance	5 mM
7	EDTA	natural abundance	1 mM
8	H2O	natural abundance	95 %
9	D2O	natural abundance	5 %

11 3D 1H-15N NOE

Instrument

Bruker Avance - 500 MHz

Sample

#	Name	Isotope labeling	Concentration
10	CALMODULIN	[U-99% 15N]	2 mM
11	Halothane	natural abundance	20 mM
12	KCl	natural abundance	100 mM
13	MOPS	natural abundance	50 mM
14	CaCl2	natural abundance	20 mM
15	MgCl2	natural abundance	5 mM
16	EDTA	natural abundance	1 mM
17	H2O	natural abundance	95 %
18	D2O	natural abundance	5 %

nullKeywords calmodulin, halothane, nmr, protein, volatile anesthetic, CALCIUM BINDING, CALMODULIN, HALOTHANE, VOLATILE ANESTHETIC

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Found 1 Document (0.715 seconds)

BMRB: 16764

Sample #1

Sample #2

Related entities 1. CALMODULIN, : 115 : 184 entities Detail

Interaction partners 1. CALMODULIN, : 1 interactors Detail

Experiments performed 11 experiments Detail

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